Focused On-demand Library for Nucleotide triphosphate diphosphatase NUDT15

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
Q9NV35

UPID:
NUD15_HUMAN

ALTERNATIVE NAMES:
MutT homolog 2; Nucleoside diphosphate-linked moiety X motif 15; Nucleoside diphosphate-linked to another moiety X hydrolase 15

ALTERNATIVE UPACC:
Q9NV35; A2RUR6; Q32Q27; Q6P2C9

BACKGROUND:
The enzyme Nucleotide triphosphate diphosphatase NUDT15, with alternative names such as MutT homolog 2, is pivotal in the hydrolysis of nucleoside triphosphates and their derivatives. This includes the removal of oxidatively damaged forms of nucleosides, thus preventing their incorporation into DNA. NUDT15's role extends to the metabolism of thiopurine drugs and the stabilization of PCNA, highlighting its significance in DNA repair mechanisms and cell cycle regulation.

THERAPEUTIC SIGNIFICANCE:
The exploration of Nucleotide triphosphate diphosphatase NUDT15's functions offers promising avenues for therapeutic intervention. Given its critical role in the hydrolysis of damaged nucleosides and thiopurine drugs, targeting NUDT15 could lead to innovative treatments for diseases characterized by DNA damage and repair deficiencies.

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